3-(5-chloro-1H-indol-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39235
• Molecular Formular: C26H21ClN2O4
• Molecular Mass: 460.90894
• Monoisotopic Mass: 460.11898484
• SMILES: c1(ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(Cl)cc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H21ClN2O4/c27-16-9-10-23-21(12-16)15(13-28-23)11-24(25(30)31)29-26(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)
• InChIKey: ZRVDPQCSRZAYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1H-indol-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(5-chloro-1H-indol-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-5-chloro-DL-tryptophan

Database IDs

• MDL Number: MFCD09750492
• PubChem SID: 161002542
• PubChem CID: 22309440

CALCULATED PROPERTIES

• Acid pKa: 3.9090197
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.8074474
• LogD (pH = 7.4): 2.1955419
• Log P: 5.40445
• Molar Refractivity: 125.0874 cm^3
• Polarizability: 50.656975 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false